2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide

C20H16FN3O2S2 — CID 16616704

IUPAC2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc2ccc(NC(=O)c3sc(COc4ccc(F)cc4)nc3C)cc2s1
InChIInChI=1S/C20H16FN3O2S2/c1-11-19(28-18(22-11)10-26-15-6-3-13(21)4-7-15)20(25)24-14-5-8-16-17(9-14)27-12(2)23-16/h3-9H,10H2,1-2H3,(H,24,25)
InChIKeyHKGPWVYHPBENTP-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.34
Rot. Bonds5

About 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide

2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide (PubChem CID 16616704) has the molecular formula C20H16FN3O2S2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide
PubChem CID16616704
Molecular FormulaC20H16FN3O2S2
Molecular Weight413.50 g/mol
Exact Mass413.07
IUPAC Name2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc2ccc(NC(=O)c3sc(COc4ccc(F)cc4)nc3C)cc2s1
InChIInChI=1S/C20H16FN3O2S2/c1-11-19(28-18(22-11)10-26-15-6-3-13(21)4-7-15)20(25)24-14-5-8-16-17(9-14)27-12(2)23-16/h3-9H,10H2,1-2H3,(H,24,25)
InChIKeyHKGPWVYHPBENTP-UHFFFAOYSA-N
XLogP5.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451
2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 16616389
N-(2,5-dimethylphenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16616326
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 18148839
2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 35271114
N-(3,5-dimethylphenyl)-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 50753382
N-(4-methoxyphenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935560
N-(2-chloro-4-methylphenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16616440
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 18228720
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
N-(2,3-dichlorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 31071480

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide (CID 16616704) is 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide is Cc1nc2ccc(NC(=O)c3sc(COc4ccc(F)cc4)nc3C)cc2s1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is HKGPWVYHPBENTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S2/c1-11-19(28-18(22-11)10-26-15-6-3-13(21)4-7-15)20(25)24-14-5-8-16-17(9-14)27-12(2)23-16/h3-9H,10H2,1-2H3,(H,24,25).
What are the key properties of 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide?
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16616704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).